CID 475672

Chembl291989

Structural Information

Molecular Formula
C12H13ClN2O3S
SMILES
CC(C1=CN(C=C1)S(=O)(=O)C2=C(C=CC(=C2)Cl)N)O
InChI
InChI=1S/C12H13ClN2O3S/c1-8(16)9-4-5-15(7-9)19(17,18)12-6-10(13)2-3-11(12)14/h2-8,16H,14H2,1H3
InChIKey
XNJNLJHFXMQMFL-UHFFFAOYSA-N
Compound name
1-[1-(2-amino-5-chlorophenyl)sulfonylpyrrol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.03354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04082 164.8
[M+Na]+ 323.02276 174.7
[M-H]- 299.02626 169.8
[M+NH4]+ 318.06736 181.0
[M+K]+ 338.99670 169.1
[M+H-H2O]+ 283.03080 159.4
[M+HCOO]- 345.03174 176.9
[M+CH3COO]- 359.04739 197.2
[M+Na-2H]- 321.00821 165.0
[M]+ 300.03299 168.2
[M]- 300.03409 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.